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	hartrees
Energy at 0K	-207.395813
Energy at 298.15K	-207.399178
HF Energy	-206.769982
Nuclear repulsion energy	101.639081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3889	3634	40.64	58.88	0.27	0.42
2	A	3221	3009	5.56	69.78	0.49	0.66
3	A	3127	2922	24.57	99.50	0.13	0.23
4	A	2218	2073	9.15	26.98	0.27	0.43
5	A	1551	1449	1.18	13.97	0.68	0.81
6	A	1445	1350	43.50	7.01	0.74	0.85
7	A	1409	1317	3.33	7.08	0.75	0.86
8	A	1249	1167	19.60	3.96	0.63	0.77
9	A	1109	1037	91.38	5.54	0.29	0.45
10	A	1011	945	28.24	0.52	0.47	0.64
11	A	921	861	19.28	2.96	0.16	0.27
12	A	579	541	2.97	1.37	0.30	0.46
13	A	395	369	89.12	0.99	0.72	0.84
14	A	308	288	71.94	5.10	0.75	0.86
15	A	210	196	7.97	4.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	0.594	0.037
C2	0.819	0.123	-0.005
O3	-1.506	-0.462	-0.113
H4	-0.726	1.153	0.964
H5	-0.747	1.273	-0.794
H6	-1.411	-1.049	0.646
N7	1.926	-0.282	-0.014

	C1	C2	O3	H4	H5	H6	N7
C1		1.4751	1.4141	1.0923	1.0868	1.9398	2.6539
C2	1.4751		2.4000	2.0947	2.0970	2.6017	1.1792
O3	1.4141	2.4000		2.0931	2.0129	0.9645	3.4387
H4	1.0923	2.0947	2.0931		1.7622	2.3284	3.1704
H5	1.0868	2.0970	2.0129	1.7622		2.8120	3.1896
H6	1.9398	2.6017	0.9645	2.3284	2.8120		3.4871
N7	2.6539	1.1792	3.4387	3.1704	3.1896	3.4871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.098	C1	O3	H6	107.782
C2	C1	O3	112.323	C2	C1	H4	108.424
C2	C1	H5	108.931	O3	C1	H4	112.619
O3	C1	H5	106.458	H4	C1	H5	107.933

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)